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MMsINC code: MMs01661132

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(NCC(N(C)C)c1ccccc1)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C18H20N4O/c1-22(2)17(13-6-4-3-5-7-13)11-19-18(23)14-8-9-15-16(10-14)21-12-20-15/h3-10,12,17H,11H2,1-2H3,(H,19,23)(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.817 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -3.6165	SlogP: 2.6911	Reactive groups: 0

Topological Properties
Globularity: 0.0747604	Sterimol/B1: 2.23647	Sterimol/B2: 3.88392	Sterimol/B3: 4.96183
Sterimol/B4: 5.78458	Sterimol/L: 18.35

Surface and Volume Properties
Accessible surface: 562.121	Positive charged surface: 373.959	Negative charged surface: 188.162	Volume: 306.25
Hydrophobic surface: 470.489	Hydrophilic surface: 91.632

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01661133
ENAMINE-ZINC06314115