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CHEMDIV-ZINC03026011

MMsINC code: MMs00904429

Type: Ionized
Formula: C₂₆H₂₇N₄O+

SMILES:

O=C(NCCC[NH+](Cc1ccccc1)C)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C26H26N4O/c1-30(19-20-8-3-2-4-9-20)17-7-14-28-26(31)23-18-25(21-12-15-27-16-13-21)29-24-11-6-5-10-22(23)24/h2-6,8-13,15-16,18H,7,14,17,19H2,1H3,(H,28,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1698 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.529 g/mol	logS: -5.09976	SlogP: 3.398	Reactive groups: 0

Topological Properties
Globularity: 0.0417141	Sterimol/B1: 2.45245	Sterimol/B2: 6.03504	Sterimol/B3: 6.5027
Sterimol/B4: 7.19042	Sterimol/L: 19.8244

Surface and Volume Properties
Accessible surface: 756.031	Positive charged surface: 509.711	Negative charged surface: 237.277	Volume: 425.875
Hydrophobic surface: 646.578	Hydrophilic surface: 109.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00904428
CHEMDIV-ZINC03026011