MMsINC Database Search


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MMsINC code: MMs01895748

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1cc2c([nH]cc2C(=O)CN2CCN(CC2)c2ccccc2)cc1

InChI:

InChI=1/C21H23N3O2/c1-26-17-7-8-20-18(13-17)19(14-22-20)21(25)15-23-9-11-24(12-10-23)16-5-3-2-4-6-16/h2-8,13-14,22H,9-12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.977 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.79855	SlogP: 3.1814	Reactive groups: 0

Topological Properties
Globularity: 0.0312942	Sterimol/B1: 2.55406	Sterimol/B2: 2.97435	Sterimol/B3: 3.96301
Sterimol/B4: 7.97975	Sterimol/L: 18.8539

Surface and Volume Properties
Accessible surface: 625.505	Positive charged surface: 423.045	Negative charged surface: 195.802	Volume: 344
Hydrophobic surface: 533.905	Hydrophilic surface: 91.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.