MMsINC Database Search


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MMsINC code: MMs02609124

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1)N(CC)CC

InChI:

InChI=1/C15H19N3O/c1-4-18(5-2)15-16-10-13(11-17-15)12-6-8-14(19-3)9-7-12/h6-11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0297 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.94807	SlogP: 2.9984	Reactive groups: 0

Topological Properties
Globularity: 0.0301	Sterimol/B1: 2.20671	Sterimol/B2: 2.34913	Sterimol/B3: 3.96216
Sterimol/B4: 6.52328	Sterimol/L: 16.1901

Surface and Volume Properties
Accessible surface: 524.383	Positive charged surface: 383.628	Negative charged surface: 127.78	Volume: 267.75
Hydrophobic surface: 441.124	Hydrophilic surface: 83.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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.