MMsINC Database Search


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MMsINC code: MMs02245369

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O(CCCC)c1nc2c(cccc2)c(c1)C(=O)NCCN(C)C

InChI:

InChI=1/C18H25N3O2/c1-4-5-12-23-17-13-15(18(22)19-10-11-21(2)3)14-8-6-7-9-16(14)20-17/h6-9,13H,4-5,10-12H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1599 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -3.42328	SlogP: 2.7051	Reactive groups: 0

Topological Properties
Globularity: 0.0190853	Sterimol/B1: 2.05799	Sterimol/B2: 2.96484	Sterimol/B3: 3.16577
Sterimol/B4: 10.7436	Sterimol/L: 18.4021

Surface and Volume Properties
Accessible surface: 637.628	Positive charged surface: 481.135	Negative charged surface: 150.957	Volume: 325.875
Hydrophobic surface: 548.263	Hydrophilic surface: 89.365

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

MMs02245370
NCID-ZINC01590400