MMsINC Database Search


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MMsINC code: MMs02066724

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8864 kcal/mol

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

Topological Properties
Globularity: 0.164305	Sterimol/B1: 2.11417	Sterimol/B2: 2.52095	Sterimol/B3: 5.66742
Sterimol/B4: 10.5093	Sterimol/L: 15.3157

Surface and Volume Properties
Accessible surface: 601.202	Positive charged surface: 412.065	Negative charged surface: 189.137	Volume: 339.625
Hydrophobic surface: 554.105	Hydrophilic surface: 47.097

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.