MMsINC Database Search


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MMsINC code: MMs00842754

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N(Cc1ccccc1)C)c1cc2ncn(c2cc1)C1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4294 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.46255	SlogP: 4.7855	Reactive groups: 0

Topological Properties
Globularity: 0.0627438	Sterimol/B1: 2.39139	Sterimol/B2: 3.91352	Sterimol/B3: 3.9738
Sterimol/B4: 6.31352	Sterimol/L: 17.8672

Surface and Volume Properties
Accessible surface: 594.902	Positive charged surface: 394.797	Negative charged surface: 200.105	Volume: 340.625
Hydrophobic surface: 534.253	Hydrophilic surface: 60.649

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.