MMsINC Database Search


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MMsINC code: MMs01043228

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2ccccc2CC)-c2cc(ccc12)C

InChI:

InChI=1/C21H21N3O2/c1-3-15-6-4-5-7-18(15)23-20(25)12-24-21-16(11-22-24)13-26-19-9-8-14(2)10-17(19)21/h4-11H,3,12-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.18 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.42893	SlogP: 4.48479	Reactive groups: 0

Topological Properties
Globularity: 0.159376	Sterimol/B1: 2.29426	Sterimol/B2: 5.47896	Sterimol/B3: 5.96919
Sterimol/B4: 6.63609	Sterimol/L: 14.4102

Surface and Volume Properties
Accessible surface: 591.605	Positive charged surface: 387.767	Negative charged surface: 203.837	Volume: 341.375
Hydrophobic surface: 503.977	Hydrophilic surface: 87.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.