MMsINC Database Search


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MMsINC code: MMs01154977

Type: Ionized
Formula: C₂₃H₂₆ClN₄O₂+

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)N1CC[NH+](CC1)CC)-c1ccc(OC)cc1

InChI:

InChI=1/C23H25ClN4O2/c1-3-26-12-14-27(15-13-26)23(29)22-16-21(19-6-4-5-7-20(19)24)25-28(22)17-8-10-18(30-2)11-9-17/h4-11,16H,3,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.18 kcal/mol

Physical Properties
Molecular Weight: 425.94 g/mol	logS: -5.26125	SlogP: 2.5619	Reactive groups: 0

Topological Properties
Globularity: 0.158959	Sterimol/B1: 2.20786	Sterimol/B2: 2.57402	Sterimol/B3: 7.22723
Sterimol/B4: 9.08367	Sterimol/L: 16.9766

Surface and Volume Properties
Accessible surface: 694.567	Positive charged surface: 447.73	Negative charged surface: 246.837	Volume: 413.5
Hydrophobic surface: 600.109	Hydrophilic surface: 94.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01154976
COMGENEX-ZINC04717620