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NCID-ZINC05722997

MMsINC code: MMs02489762

Type: Ionized
Formula: C₂₃H₃₀Cl₂N₃O+

SMILES:

ClCC[NH+](CCCCCNc1c2cc(OC)ccc2nc2c1cccc2)CCCl

InChI:

InChI=1/C23H29Cl2N3O/c1-29-18-9-10-22-20(17-18)23(19-7-3-4-8-21(19)27-22)26-13-5-2-6-14-28(15-11-24)16-12-25/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.997 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 435.419 g/mol	logS: -5.67631	SlogP: 4.3413	Reactive groups: 1

Topological Properties
Globularity: 0.0395612	Sterimol/B1: 2.24484	Sterimol/B2: 3.64513	Sterimol/B3: 4.5824
Sterimol/B4: 12.1693	Sterimol/L: 18.2541

Surface and Volume Properties
Accessible surface: 769.695	Positive charged surface: 481.914	Negative charged surface: 279.454	Volume: 429.25
Hydrophobic surface: 562.667	Hydrophilic surface: 207.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02489761
NCID-ZINC05722997