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CHEMDIV-ZINC04910245

MMsINC code: MMs00964254

Type: Ionized
Formula: C₂₄H₃₁N₄O+

SMILES:

O=C(NCC[NH+](CC)CC)c1cc(nc2c1cccc2)Nc1ccccc1CC

InChI:

InChI=1/C24H30N4O/c1-4-18-11-7-9-13-21(18)26-23-17-20(19-12-8-10-14-22(19)27-23)24(29)25-15-16-28(5-2)6-3/h7-14,17H,4-6,15-16H2,1-3H3,(H,25,29)(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1601 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.539 g/mol	logS: -5.25474	SlogP: 3.19527	Reactive groups: 0

Topological Properties
Globularity: 0.0335811	Sterimol/B1: 2.3665	Sterimol/B2: 3.31099	Sterimol/B3: 3.98048
Sterimol/B4: 11.4588	Sterimol/L: 20.1626

Surface and Volume Properties
Accessible surface: 736.227	Positive charged surface: 494.763	Negative charged surface: 237.378	Volume: 417
Hydrophobic surface: 595.785	Hydrophilic surface: 140.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00964253
CHEMDIV-ZINC04910245