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MMsINC code: MMs03356949

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

OC(=O)C(Nc1ncnc-2c1CCc1c-2cccc1)CC(C)C

InChI:

InChI=1/C18H21N3O2/c1-11(2)9-15(18(22)23)21-17-14-8-7-12-5-3-4-6-13(12)16(14)19-10-20-17/h3-6,10-11,15H,7-9H2,1-2H3,(H,22,23)(H,19,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2945 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.87825	SlogP: 3.15334	Reactive groups: 0

Topological Properties
Globularity: 0.0977641	Sterimol/B1: 2.21887	Sterimol/B2: 3.86156	Sterimol/B3: 4.3314
Sterimol/B4: 7.28771	Sterimol/L: 15.4887

Surface and Volume Properties
Accessible surface: 559.459	Positive charged surface: 372.605	Negative charged surface: 182.393	Volume: 305.625
Hydrophobic surface: 379.567	Hydrophilic surface: 179.892

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

MMs03356950
PUBCHEM-ZINC05716332