MMsINC Database Search


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MMsINC code: MMs00979735

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C1N(c2ccccc2)C(=Nc2c1cccc2)N1CCC(CC1)C

InChI:

InChI=1/C20H21N3O/c1-15-11-13-22(14-12-15)20-21-18-10-6-5-9-17(18)19(24)23(20)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.295 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.91392	SlogP: 4.0664	Reactive groups: 0

Topological Properties
Globularity: 0.118601	Sterimol/B1: 2.19005	Sterimol/B2: 2.63038	Sterimol/B3: 4.52952
Sterimol/B4: 9.02776	Sterimol/L: 14.5592

Surface and Volume Properties
Accessible surface: 549.406	Positive charged surface: 360.53	Negative charged surface: 188.876	Volume: 319.125
Hydrophobic surface: 486.547	Hydrophilic surface: 62.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.