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MMsINC code: MMs00962261

Type: Neutral
Formula: C₁₈H₂₅N₃O

SMILES:

O=C(NCC1N(CCC1)CC)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H25N3O/c1-3-21-10-6-7-15(21)12-19-18(22)11-14-13-20(2)17-9-5-4-8-16(14)17/h4-5,8-9,13,15H,3,6-7,10-12H2,1-2H3,(H,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3442 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -2.55387	SlogP: 2.68047	Reactive groups: 0

Topological Properties
Globularity: 0.0663342	Sterimol/B1: 2.41232	Sterimol/B2: 2.72874	Sterimol/B3: 5.53814
Sterimol/B4: 6.8861	Sterimol/L: 16.2715

Surface and Volume Properties
Accessible surface: 591.885	Positive charged surface: 440.155	Negative charged surface: 148.737	Volume: 318
Hydrophobic surface: 518.811	Hydrophilic surface: 73.074

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

MMs00962262
CHEMDIV-ZINC04901721