MMsINC Database Search


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MMsINC code: MMs03964712

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1n(c2c(cc(cc2)C)c1)C

InChI:

InChI=1/C21H23N3O/c1-16-8-9-19-17(14-16)15-20(22(19)2)21(25)24-12-10-23(11-13-24)18-6-4-3-5-7-18/h3-9,14-15H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.923 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.10636	SlogP: 3.80832	Reactive groups: 0

Topological Properties
Globularity: 0.0609763	Sterimol/B1: 2.36552	Sterimol/B2: 3.42835	Sterimol/B3: 3.9302
Sterimol/B4: 7.99317	Sterimol/L: 17.0674

Surface and Volume Properties
Accessible surface: 597.228	Positive charged surface: 394.178	Negative charged surface: 197.379	Volume: 338.25
Hydrophobic surface: 554.463	Hydrophilic surface: 42.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.