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MMsINC code: MMs03963912

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C1CC(CC(NCCc2nc[nH]c2)=C1)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O/c1-13-2-4-14(5-3-13)15-8-17(10-18(22)9-15)20-7-6-16-11-19-12-21-16/h2-5,10-12,15,20H,6-9H2,1H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8113 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -2.93724	SlogP: 2.88079	Reactive groups: 1

Topological Properties
Globularity: 0.0453859	Sterimol/B1: 2.5701	Sterimol/B2: 3.4981	Sterimol/B3: 3.85348
Sterimol/B4: 6.58568	Sterimol/L: 18.9827

Surface and Volume Properties
Accessible surface: 576.669	Positive charged surface: 387.094	Negative charged surface: 189.575	Volume: 300.25
Hydrophobic surface: 448.155	Hydrophilic surface: 128.514

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

MMs03963913
VITASM-ZINC04741479