MMsINC Database Search


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MMsINC code: MMs00395045

Type: Neutral
Formula: C₂₀H₃₁N₃O₂

SMILES:

O=C(NC1CCN(CC1)C(=O)N(C(C)C)C(C)C)Cc1ccccc1

InChI:

InChI=1/C20H31N3O2/c1-15(2)23(16(3)4)20(25)22-12-10-18(11-13-22)21-19(24)14-17-8-6-5-7-9-17/h5-9,15-16,18H,10-14H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=228.383 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -3.25551	SlogP: 3.04847	Reactive groups: 0

Topological Properties
Globularity: 0.0662364	Sterimol/B1: 2.37459	Sterimol/B2: 3.18037	Sterimol/B3: 5.42199
Sterimol/B4: 6.18791	Sterimol/L: 18.61

Surface and Volume Properties
Accessible surface: 624.698	Positive charged surface: 428.275	Negative charged surface: 196.424	Volume: 359.625
Hydrophobic surface: 497.495	Hydrophilic surface: 127.203

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.