MMsINC Database Search


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MMsINC code: MMs01130638

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O=C(Nc1ccc(N2CCN(CC2)C(=O)CCCCC)cc1)c1ccccc1C

InChI:

InChI=1/C24H31N3O2/c1-3-4-5-10-23(28)27-17-15-26(16-18-27)21-13-11-20(12-14-21)25-24(29)22-9-7-6-8-19(22)2/h6-9,11-14H,3-5,10,15-18H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.062 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -5.72641	SlogP: 4.47622	Reactive groups: 0

Topological Properties
Globularity: 0.0454444	Sterimol/B1: 2.19945	Sterimol/B2: 2.85672	Sterimol/B3: 5.92107
Sterimol/B4: 6.28372	Sterimol/L: 23.9811

Surface and Volume Properties
Accessible surface: 721.959	Positive charged surface: 501.789	Negative charged surface: 220.171	Volume: 407
Hydrophobic surface: 630.658	Hydrophilic surface: 91.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.