MMsINC Database Search


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MMsINC code: MMs00781779

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(CN1CCN(CC1)c1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.873 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.06156	SlogP: 3.48122	Reactive groups: 0

Topological Properties
Globularity: 0.0330003	Sterimol/B1: 2.01555	Sterimol/B2: 2.61671	Sterimol/B3: 4.47016
Sterimol/B4: 8.45278	Sterimol/L: 18.5631

Surface and Volume Properties
Accessible surface: 602.641	Positive charged surface: 381.531	Negative charged surface: 216.29	Volume: 339.125
Hydrophobic surface: 537.855	Hydrophilic surface: 64.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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.