MMsINC Database Search


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MMsINC code: MMs01202150

Type: Neutral
Formula: C₂₁H₂₈ClN₅O

SMILES:

Clc1ccc(cc1)Cc1c(nc(nc1N1CCN(CC1)C(=O)NC(C)C)C)C

InChI:

InChI=1/C21H28ClN5O/c1-14(2)23-21(28)27-11-9-26(10-12-27)20-19(15(3)24-16(4)25-20)13-17-5-7-18(22)8-6-17/h5-8,14H,9-13H2,1-4H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1324 kcal/mol

Physical Properties
Molecular Weight: 401.942 g/mol	logS: -4.08037	SlogP: 3.57761	Reactive groups: 0

Topological Properties
Globularity: 0.0827747	Sterimol/B1: 2.66921	Sterimol/B2: 5.09472	Sterimol/B3: 5.32559
Sterimol/B4: 8.26173	Sterimol/L: 16.9635

Surface and Volume Properties
Accessible surface: 673.251	Positive charged surface: 437.345	Negative charged surface: 235.906	Volume: 393
Hydrophobic surface: 570.812	Hydrophilic surface: 102.439

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.