MMsINC Database Search


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MMsINC code: MMs00132334

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1ccc(NC(=O)CCn2c3cc(C)c(cc3nc2)C)cc1

InChI:

InChI=1/C19H21N3O2/c1-13-10-17-18(11-14(13)2)22(12-20-17)9-8-19(23)21-15-4-6-16(24-3)7-5-15/h4-7,10-12H,8-9H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.393 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.57516	SlogP: 3.95694	Reactive groups: 0

Topological Properties
Globularity: 0.0350603	Sterimol/B1: 2.99684	Sterimol/B2: 3.67174	Sterimol/B3: 4.2221
Sterimol/B4: 6.20738	Sterimol/L: 20.3059

Surface and Volume Properties
Accessible surface: 609.769	Positive charged surface: 415.181	Negative charged surface: 194.588	Volume: 323.5
Hydrophobic surface: 528.057	Hydrophilic surface: 81.712

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.