MMsINC Database Search


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MMsINC code: MMs01849832

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

Oc1ccccc1-c1nc(N(C)C2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C21H23N3O/c1-24(15-9-3-2-4-10-15)21-16-11-5-7-13-18(16)22-20(23-21)17-12-6-8-14-19(17)25/h5-8,11-15,25H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.831 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -6.16794	SlogP: 4.7713	Reactive groups: 0

Topological Properties
Globularity: 0.171339	Sterimol/B1: 2.09155	Sterimol/B2: 5.61535	Sterimol/B3: 7.1167
Sterimol/B4: 7.22228	Sterimol/L: 14.3363

Surface and Volume Properties
Accessible surface: 586.52	Positive charged surface: 397.211	Negative charged surface: 180.957	Volume: 336.5
Hydrophobic surface: 532.953	Hydrophilic surface: 53.567

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.