MMsINC Database Search


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MMsINC code: MMs00072351

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1ccc(OC)cc1CNc1cc2nc(n(c2cc1)C)C

InChI:

InChI=1/C18H21N3O2/c1-12-20-16-10-14(5-7-17(16)21(12)2)19-11-13-9-15(22-3)6-8-18(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)=78.704 kcal/mol

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

Topological Properties
Globularity: 0.0666885	Sterimol/B1: 2.37588	Sterimol/B2: 4.60699	Sterimol/B3: 5.65696
Sterimol/B4: 5.83142	Sterimol/L: 17.8397

Surface and Volume Properties
Accessible surface: 599.396	Positive charged surface: 445.913	Negative charged surface: 153.482	Volume: 312
Hydrophobic surface: 543.655	Hydrophilic surface: 55.741

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.