MMsINC Database Search


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MMsINC code: MMs02066725

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)C1N(CCn2c1ccc2)C(=O)Nc1ccccc1

InChI:

InChI=1/C21H21N3O2/c1-26-18-11-9-16(10-12-18)20-19-8-5-13-23(19)14-15-24(20)21(25)22-17-6-3-2-4-7-17/h2-13,20H,14-15H2,1H3,(H,22,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2913 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -3.54737	SlogP: 4.4957	Reactive groups: 0

Topological Properties
Globularity: 0.140874	Sterimol/B1: 2.14501	Sterimol/B2: 3.61248	Sterimol/B3: 4.67818
Sterimol/B4: 11.075	Sterimol/L: 14.8979

Surface and Volume Properties
Accessible surface: 601.775	Positive charged surface: 388.497	Negative charged surface: 213.278	Volume: 340.75
Hydrophobic surface: 539.965	Hydrophilic surface: 61.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.