MMsINC Database Search


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MMsINC code: MMs00390095

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O=C1N(C)C(=O)N(CCCCCNCc2ccccc2)C(=C1)C

InChI:

InChI=1/C18H25N3O2/c1-15-13-17(22)20(2)18(23)21(15)12-8-4-7-11-19-14-16-9-5-3-6-10-16/h3,5-6,9-10,13,19H,4,7-8,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7654 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -2.64738	SlogP: 3.0107	Reactive groups: 0

Topological Properties
Globularity: 0.0488949	Sterimol/B1: 2.18108	Sterimol/B2: 3.20548	Sterimol/B3: 3.8122
Sterimol/B4: 7.37308	Sterimol/L: 19.3438

Surface and Volume Properties
Accessible surface: 618.88	Positive charged surface: 425.553	Negative charged surface: 193.327	Volume: 324.875
Hydrophobic surface: 528.16	Hydrophilic surface: 90.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00390096
ASINEX-ZINC04866769