MMsINC Database Search


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MMsINC code: MMs01184496

Type: Neutral
Formula: C₁₉H₂₇N₃O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1C)CC)CC(C)C

InChI:

InChI=1/C19H27N3O/c1-5-21(19(23)12-15(2)3)14-18-20-10-11-22(18)13-17-9-7-6-8-16(17)4/h6-11,15H,5,12-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4438 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -3.56367	SlogP: 4.16722	Reactive groups: 0

Topological Properties
Globularity: 0.210937	Sterimol/B1: 2.27605	Sterimol/B2: 4.01442	Sterimol/B3: 5.78517
Sterimol/B4: 7.96776	Sterimol/L: 14.6332

Surface and Volume Properties
Accessible surface: 579.218	Positive charged surface: 399.533	Negative charged surface: 179.684	Volume: 336
Hydrophobic surface: 474.268	Hydrophilic surface: 104.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.