MMsINC Database Search


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MMsINC code: MMs01061981

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NCc1ccc(cc1)C)NCc1n(ccc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5163 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -3.8721	SlogP: 4.64342	Reactive groups: 1

Topological Properties
Globularity: 0.0886178	Sterimol/B1: 3.2192	Sterimol/B2: 4.81119	Sterimol/B3: 5.02404
Sterimol/B4: 5.59924	Sterimol/L: 16.5541

Surface and Volume Properties
Accessible surface: 610.549	Positive charged surface: 363.469	Negative charged surface: 247.08	Volume: 344.5
Hydrophobic surface: 519.767	Hydrophilic surface: 90.782

Pharmacophoric Properties
Hydrogen bond donors: 2	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.