MMsINC Database Search


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MMsINC code: MMs02208916

Type: Neutral
Formula: C₂₁H₂₉N₃

SMILES:

N(=C(\Nc1ccccc1CC)/N(CCC)CCC)/c1ccccc1

InChI:

InChI=1/C21H29N3/c1-4-16-24(17-5-2)21(22-19-13-8-7-9-14-19)23-20-15-11-10-12-18(20)6-3/h7-15H,4-6,16-17H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.438 kcal/mol

Physical Properties
Molecular Weight: 323.484 g/mol	logS: -4.97448	SlogP: 5.47057	Reactive groups: 0

Topological Properties
Globularity: 0.169959	Sterimol/B1: 2.68809	Sterimol/B2: 4.16989	Sterimol/B3: 4.89542
Sterimol/B4: 7.82977	Sterimol/L: 13.3166

Surface and Volume Properties
Accessible surface: 592.593	Positive charged surface: 403.554	Negative charged surface: 189.039	Volume: 357
Hydrophobic surface: 518.069	Hydrophilic surface: 74.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.