MMsINC Database Search


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MMsINC code: MMs01126843

Type: Neutral
Formula: C₂₁H₂₉ClN₄O₂

SMILES:

ClC(C(=O)N(C(C)C)CC(=O)Nc1n(nc(c1)C(C)(C)C)C)c1ccccc1

InChI:

InChI=1/C21H29ClN4O2/c1-14(2)26(20(28)19(22)15-10-8-7-9-11-15)13-18(27)23-17-12-16(21(3,4)5)24-25(17)6/h7-12,14,19H,13H2,1-6H3,(H,23,27)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.312 kcal/mol

Physical Properties
Molecular Weight: 404.942 g/mol	logS: -4.40116	SlogP: 4.3279	Reactive groups: 0

Topological Properties
Globularity: 0.210244	Sterimol/B1: 2.29862	Sterimol/B2: 3.55115	Sterimol/B3: 6.27825
Sterimol/B4: 9.7413	Sterimol/L: 14.4525

Surface and Volume Properties
Accessible surface: 680.6	Positive charged surface: 430.29	Negative charged surface: 250.311	Volume: 401.875
Hydrophobic surface: 497.032	Hydrophilic surface: 183.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.