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CHEMDIV-ZINC05142994

MMsINC code: MMs00991669

Type: Ionized
Formula: C₂₆H₃₀N₃O₂+

SMILES:

O=C(c1ccccc1C)c1n(ccc1)CC(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C26H29N3O2/c1-20-8-5-6-11-23(20)26(31)24-12-7-15-29(24)19-25(30)27-22-13-16-28(17-14-22)18-21-9-3-2-4-10-21/h2-12,15,22H,13-14,16-19H2,1H3,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3548 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.545 g/mol	logS: -4.78811	SlogP: 2.92402	Reactive groups: 0

Topological Properties
Globularity: 0.0725236	Sterimol/B1: 3.00536	Sterimol/B2: 3.80992	Sterimol/B3: 4.92655
Sterimol/B4: 8.2421	Sterimol/L: 18.3643

Surface and Volume Properties
Accessible surface: 708.187	Positive charged surface: 452.142	Negative charged surface: 256.045	Volume: 430.5
Hydrophobic surface: 626.299	Hydrophilic surface: 81.888

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00991668
CHEMDIV-ZINC05142994