MMsINC Database Search


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MMsINC code: MMs02356157

Type: Neutral
Formula: C₁₈H₂₇N₃

SMILES:

n1c2c(ccc1NC(CCCN(CC)CC)C)cccc2

InChI:

InChI=1/C18H27N3/c1-4-21(5-2)14-8-9-15(3)19-18-13-12-16-10-6-7-11-17(16)20-18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4179 kcal/mol

Physical Properties
Molecular Weight: 285.435 g/mol	logS: -3.3642	SlogP: 4.1572	Reactive groups: 0

Topological Properties
Globularity: 0.119634	Sterimol/B1: 2.25014	Sterimol/B2: 2.56219	Sterimol/B3: 5.94762
Sterimol/B4: 7.99661	Sterimol/L: 16.0641

Surface and Volume Properties
Accessible surface: 601.235	Positive charged surface: 416.648	Negative charged surface: 179.432	Volume: 319.625
Hydrophobic surface: 495.253	Hydrophilic surface: 105.982

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

MMs02356158
NCID-ZINC01733776