MMsINC Database Search


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MMsINC code: MMs01660624

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(Cn1c2c(nc1N1CCC(CC1)C)cccc2)c1ccccc1

InChI:

InChI=1/C21H23N3O/c1-16-11-13-23(14-12-16)21-22-18-9-5-6-10-19(18)24(21)15-20(25)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9272 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.59636	SlogP: 4.4219	Reactive groups: 0

Topological Properties
Globularity: 0.13877	Sterimol/B1: 3.69509	Sterimol/B2: 3.78743	Sterimol/B3: 4.04194
Sterimol/B4: 10.2409	Sterimol/L: 13.5451

Surface and Volume Properties
Accessible surface: 603.841	Positive charged surface: 390.41	Negative charged surface: 213.43	Volume: 338.875
Hydrophobic surface: 538.348	Hydrophilic surface: 65.493

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.