MMsINC Database Search


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MMsINC code: MMs00096286

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1OC)CNc1cc2nc(n(c2cc1)C)C

InChI:

InChI=1/C18H21N3O2/c1-12-20-15-10-14(6-7-16(15)21(12)2)19-11-13-5-8-17(22-3)18(9-13)23-4/h5-10,19H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0758 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.356	SlogP: 4.13662	Reactive groups: 0

Topological Properties
Globularity: 0.0646196	Sterimol/B1: 2.34035	Sterimol/B2: 3.61221	Sterimol/B3: 5.6731
Sterimol/B4: 5.83365	Sterimol/L: 18.6919

Surface and Volume Properties
Accessible surface: 600.155	Positive charged surface: 446.663	Negative charged surface: 153.492	Volume: 311.75
Hydrophobic surface: 538.074	Hydrophilic surface: 62.081

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.