MMsINC Database Search


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MMsINC code: MMs03042860

Type: Neutral
Formula: C₂₃H₂₈ClN₃O₂

SMILES:

Clc1c2[nH]c(-c3ccc(N(CC)CC)cc3)c(c2c(cc1)C(O)=O)CCCCN

InChI:

InChI=1/C23H28ClN3O2/c1-3-27(4-2)16-10-8-15(9-11-16)21-17(7-5-6-14-25)20-18(23(28)29)12-13-19(24)22(20)26-21/h8-13,26H,3-7,14,25H2,1-2H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4191 kcal/mol

Physical Properties
Molecular Weight: 413.949 g/mol	logS: -5.48541	SlogP: 5.31407	Reactive groups: 0

Topological Properties
Globularity: 0.120556	Sterimol/B1: 2.37133	Sterimol/B2: 6.44282	Sterimol/B3: 6.60975
Sterimol/B4: 8.23459	Sterimol/L: 15.9638

Surface and Volume Properties
Accessible surface: 697.268	Positive charged surface: 451.255	Negative charged surface: 241.533	Volume: 405.125
Hydrophobic surface: 488.418	Hydrophilic surface: 208.85

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.