MMsINC Database Search


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MMsINC code: MMs00733249

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)C(CCC)C

InChI:

InChI=1/C19H21N3O/c1-3-6-13(2)19(23)20-15-11-9-14(10-12-15)18-21-16-7-4-5-8-17(16)22-18/h4-5,7-13H,3,6H2,1-2H3,(H,20,23)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3611 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -6.13367	SlogP: 4.6046	Reactive groups: 0

Topological Properties
Globularity: 0.0121277	Sterimol/B1: 2.5355	Sterimol/B2: 2.56789	Sterimol/B3: 3.35866
Sterimol/B4: 6.21	Sterimol/L: 20.4641

Surface and Volume Properties
Accessible surface: 595.347	Positive charged surface: 374.529	Negative charged surface: 220.818	Volume: 313.875
Hydrophobic surface: 485.465	Hydrophilic surface: 109.882

Pharmacophoric Properties
Hydrogen bond donors: 3	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.