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COMGENEX-ZINC00736915

MMsINC code: MMs01125873

Type: Ionized
Formula: C₂₅H₂₆N₃O+

SMILES:

O=C1N(C(=Nc2c1cccc2)C([NH2+]CCc1ccccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C25H25N3O/c1-18-9-8-12-21(17-18)28-24(27-23-14-7-6-13-22(23)25(28)29)19(2)26-16-15-20-10-4-3-5-11-20/h3-14,17,19,26H,15-16H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.054 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.503 g/mol	logS: -6.28237	SlogP: 3.87999	Reactive groups: 0

Topological Properties
Globularity: 0.172121	Sterimol/B1: 2.28988	Sterimol/B2: 2.56573	Sterimol/B3: 6.49101
Sterimol/B4: 12.0821	Sterimol/L: 15.7552

Surface and Volume Properties
Accessible surface: 695.771	Positive charged surface: 422.28	Negative charged surface: 273.49	Volume: 399.5
Hydrophobic surface: 630.12	Hydrophilic surface: 65.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01125872
COMGENEX-ZINC00736915