MMsINC Database Search


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MMsINC code: MMs01968581

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C1N(c2c(cc(cc2)C)C1CC1=Nc2c(cccc2)C(=O)N1CC)C

InChI:

InChI=1/C21H21N3O2/c1-4-24-19(22-17-8-6-5-7-14(17)21(24)26)12-16-15-11-13(2)9-10-18(15)23(3)20(16)25/h5-11,16H,4,12H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4127 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.71738	SlogP: 3.65102	Reactive groups: 0

Topological Properties
Globularity: 0.0934288	Sterimol/B1: 2.34543	Sterimol/B2: 3.62055	Sterimol/B3: 4.12264
Sterimol/B4: 9.33574	Sterimol/L: 16.2821

Surface and Volume Properties
Accessible surface: 595.083	Positive charged surface: 390.534	Negative charged surface: 204.548	Volume: 338.625
Hydrophobic surface: 516.445	Hydrophilic surface: 78.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.