MMsINC Database Search


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MMsINC code: MMs01141013

Type: Neutral
Formula: C₂₀H₂₃ClN₄O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NC(C(C)C)C)-c2n(ccc2)C)cc1

InChI:

InChI=1/C20H23ClN4O/c1-13(2)14(3)22-20(26)19-12-17(18-6-5-11-24(18)4)23-25(19)16-9-7-15(21)8-10-16/h5-14H,1-4H3,(H,22,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5638 kcal/mol

Physical Properties
Molecular Weight: 370.884 g/mol	logS: -4.3313	SlogP: 4.6647	Reactive groups: 0

Topological Properties
Globularity: 0.0621145	Sterimol/B1: 3.20622	Sterimol/B2: 3.41984	Sterimol/B3: 3.46315
Sterimol/B4: 11.9397	Sterimol/L: 15.6224

Surface and Volume Properties
Accessible surface: 644.801	Positive charged surface: 353.562	Negative charged surface: 291.239	Volume: 358.375
Hydrophobic surface: 527.579	Hydrophilic surface: 117.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.