MMsINC Database Search


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MMsINC code: MMs03043171

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O(CC)c1ccccc1-n1nc(c2CCNc12)-c1ncccc1

InChI:

InChI=1/C18H18N4O/c1-2-23-16-9-4-3-8-15(16)22-18-13(10-12-20-18)17(21-22)14-7-5-6-11-19-14/h3-9,11,20H,2,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.606 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.31381	SlogP: 3.30097	Reactive groups: 0

Topological Properties
Globularity: 0.0273464	Sterimol/B1: 2.43095	Sterimol/B2: 2.56687	Sterimol/B3: 3.09444
Sterimol/B4: 10.4248	Sterimol/L: 14.8

Surface and Volume Properties
Accessible surface: 553.333	Positive charged surface: 382.199	Negative charged surface: 171.135	Volume: 302.5
Hydrophobic surface: 472.896	Hydrophilic surface: 80.437

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.