MMsINC Database Search


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MMsINC code: MMs03153765

Type: Neutral
Formula: C₂₀H₂₃N₃

SMILES:

n1cc(n(C)c1NCc1ccc(cc1)CC)-c1ccc(cc1)C

InChI:

InChI=1/C20H23N3/c1-4-16-7-9-17(10-8-16)13-21-20-22-14-19(23(20)3)18-11-5-15(2)6-12-18/h5-12,14H,4,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7613 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -5.90745	SlogP: 5.19559	Reactive groups: 0

Topological Properties
Globularity: 0.0261228	Sterimol/B1: 3.62972	Sterimol/B2: 3.72444	Sterimol/B3: 3.73254
Sterimol/B4: 4.61826	Sterimol/L: 20.8157

Surface and Volume Properties
Accessible surface: 609.138	Positive charged surface: 416.522	Negative charged surface: 192.616	Volume: 326.375
Hydrophobic surface: 544.998	Hydrophilic surface: 64.14

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.