MMsINC Database Search


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MMsINC code: MMs01189517

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C(N(Cc1cccnc1)c1ccccc1)C1N(CCC1)C(=O)C

InChI:

InChI=1/C19H21N3O2/c1-15(23)21-12-6-10-18(21)19(24)22(17-8-3-2-4-9-17)14-16-7-5-11-20-13-16/h2-5,7-9,11,13,18H,6,10,12,14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.81 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -2.61706	SlogP: 2.8921	Reactive groups: 0

Topological Properties
Globularity: 0.335613	Sterimol/B1: 2.22073	Sterimol/B2: 2.99349	Sterimol/B3: 7.15983
Sterimol/B4: 8.04075	Sterimol/L: 12.9159

Surface and Volume Properties
Accessible surface: 539.511	Positive charged surface: 378.026	Negative charged surface: 161.485	Volume: 321.5
Hydrophobic surface: 491.328	Hydrophilic surface: 48.183

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.