MMsINC Database Search


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MMsINC code: MMs03134389

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)CCC(=O)N(C)C

InChI:

InChI=1/C20H23N3O2/c1-4-23-17-8-6-5-7-15(17)16-13-14(9-10-18(16)23)21-19(24)11-12-20(25)22(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0262 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.77519	SlogP: 3.8877	Reactive groups: 0

Topological Properties
Globularity: 0.0190291	Sterimol/B1: 2.43332	Sterimol/B2: 3.50727	Sterimol/B3: 3.8201
Sterimol/B4: 7.69151	Sterimol/L: 18.8225

Surface and Volume Properties
Accessible surface: 630.243	Positive charged surface: 437.654	Negative charged surface: 180.608	Volume: 340.125
Hydrophobic surface: 533.693	Hydrophilic surface: 96.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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.