MMsINC Database Search


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MMsINC code: MMs01189935

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C(N(Cc1ncccc1)c1ccccc1)C1N(CCC1)C(=O)C

InChI:

InChI=1/C19H21N3O2/c1-15(23)21-13-7-11-18(21)19(24)22(17-9-3-2-4-10-17)14-16-8-5-6-12-20-16/h2-6,8-10,12,18H,7,11,13-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.512 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -2.76998	SlogP: 2.8921	Reactive groups: 0

Topological Properties
Globularity: 0.241083	Sterimol/B1: 2.51081	Sterimol/B2: 5.50585	Sterimol/B3: 6.5338
Sterimol/B4: 6.81302	Sterimol/L: 12.9233

Surface and Volume Properties
Accessible surface: 554.323	Positive charged surface: 363.006	Negative charged surface: 191.318	Volume: 320.5
Hydrophobic surface: 515.699	Hydrophilic surface: 38.624

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.