MMsINC Database Search


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MMsINC code: MMs02877615

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

Oc1cc(ccc1\C=N\c1nc2c(n1CCCC)cccc2)C

InChI:

InChI=1/C19H21N3O/c1-3-4-11-22-17-8-6-5-7-16(17)21-19(22)20-13-15-10-9-14(2)12-18(15)23/h5-10,12-13,23H,3-4,11H2,1-2H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3912 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -5.38124	SlogP: 4.86742	Reactive groups: 0

Topological Properties
Globularity: 0.0332152	Sterimol/B1: 2.1448	Sterimol/B2: 2.52188	Sterimol/B3: 4.09799
Sterimol/B4: 10.2118	Sterimol/L: 16.8081

Surface and Volume Properties
Accessible surface: 589.942	Positive charged surface: 385.363	Negative charged surface: 204.579	Volume: 319.75
Hydrophobic surface: 497.713	Hydrophilic surface: 92.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.