MMsINC Database Search


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MMsINC code: MMs00882931

Type: Neutral
Formula: C₂₄H₂₀ClN₅O

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C24H20ClN5O/c25-18-8-6-17(7-9-18)22-16-20(19-4-1-2-5-21(19)28-22)23(31)29-12-14-30(15-13-29)24-26-10-3-11-27-24/h1-11,16H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.736 kcal/mol

Physical Properties
Molecular Weight: 429.911 g/mol	logS: -6.51822	SlogP: 4.3076	Reactive groups: 0

Topological Properties
Globularity: 0.111629	Sterimol/B1: 2.41082	Sterimol/B2: 3.6995	Sterimol/B3: 4.94343
Sterimol/B4: 11.6239	Sterimol/L: 17.6545

Surface and Volume Properties
Accessible surface: 691.888	Positive charged surface: 413.832	Negative charged surface: 268.368	Volume: 396.375
Hydrophobic surface: 616.188	Hydrophilic surface: 75.7

Pharmacophoric Properties
Hydrogen bond donors: 0	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.