MMsINC Database Search


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MMsINC code: MMs02696843

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

n1ccc(cc1Nc1nc2c(n1C(CCC)C)cccc2)C

InChI:

InChI=1/C18H22N4/c1-4-7-14(3)22-16-9-6-5-8-15(16)20-18(22)21-17-12-13(2)10-11-19-17/h5-6,8-12,14H,4,7H2,1-3H3,(H,19,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1133 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -4.8191	SlogP: 4.93992	Reactive groups: 0

Topological Properties
Globularity: 0.0844988	Sterimol/B1: 2.43745	Sterimol/B2: 2.47499	Sterimol/B3: 5.53056
Sterimol/B4: 10.7823	Sterimol/L: 14.8102

Surface and Volume Properties
Accessible surface: 573.769	Positive charged surface: 380.987	Negative charged surface: 192.782	Volume: 309.125
Hydrophobic surface: 497.753	Hydrophilic surface: 76.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.