MMsINC Database Search


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MMsINC code: MMs01838094

Type: Neutral
Formula: C₂₃H₂₄ClN₅O₂

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3c2[nH]c2cc(OC)c(OC)cc23)c(cc1)C

InChI:

InChI=1/C23H24ClN5O2/c1-14-4-5-15(24)10-18(14)28-6-8-29(9-7-28)23-22-21(25-13-26-23)16-11-19(30-2)20(31-3)12-17(16)27-22/h4-5,10-13,27H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.868 kcal/mol

Physical Properties
Molecular Weight: 437.931 g/mol	logS: -5.4979	SlogP: 4.41672	Reactive groups: 0

Topological Properties
Globularity: 0.0474265	Sterimol/B1: 2.34148	Sterimol/B2: 5.57513	Sterimol/B3: 6.79615
Sterimol/B4: 6.8788	Sterimol/L: 19.9799

Surface and Volume Properties
Accessible surface: 707.92	Positive charged surface: 493.055	Negative charged surface: 209.497	Volume: 405
Hydrophobic surface: 594.884	Hydrophilic surface: 113.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.