MMsINC Database Search


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MMsINC code: MMs01529519

Type: Neutral
Formula: C₁₄H₂₁ClN₄O₂

SMILES:

ClCc1nc2N(CCCC)C(=O)NC(=O)c2n1CCCC

InChI:

InChI=1/C14H21ClN4O2/c1-3-5-7-18-10(9-15)16-12-11(18)13(20)17-14(21)19(12)8-6-4-2/h3-9H2,1-2H3,(H,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.0806 kcal/mol

Physical Properties
Molecular Weight: 312.801 g/mol	logS: -3.45338	SlogP: 3.4247	Reactive groups: 1

Topological Properties
Globularity: 0.0515732	Sterimol/B1: 2.38965	Sterimol/B2: 4.23319	Sterimol/B3: 4.80158
Sterimol/B4: 6.07316	Sterimol/L: 17.1809

Surface and Volume Properties
Accessible surface: 568.912	Positive charged surface: 370.705	Negative charged surface: 198.207	Volume: 291.25
Hydrophobic surface: 320.768	Hydrophilic surface: 248.144

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.