MMsINC Database Search


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MMsINC code: MMs03642134

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(NC1CCCCC1)c1ccc(nc1)Nc1cc(ccc1)C

InChI:

InChI=1/C19H23N3O/c1-14-6-5-9-17(12-14)21-18-11-10-15(13-20-18)19(23)22-16-7-3-2-4-8-16/h5-6,9-13,16H,2-4,7-8H2,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9858 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -4.14951	SlogP: 4.19612	Reactive groups: 0

Topological Properties
Globularity: 0.0431252	Sterimol/B1: 2.11803	Sterimol/B2: 2.64965	Sterimol/B3: 4.60435
Sterimol/B4: 8.34278	Sterimol/L: 17.7966

Surface and Volume Properties
Accessible surface: 596.268	Positive charged surface: 414.138	Negative charged surface: 182.129	Volume: 317.625
Hydrophobic surface: 530.722	Hydrophilic surface: 65.546

Pharmacophoric Properties
Hydrogen bond donors: 2	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.