MMsINC Database Search


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MMsINC code: MMs01606438

Type: Neutral
Formula: C₁₆H₁₉ClN₄O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)CCn2ccnc2)ccc1

InChI:

InChI=1/C16H19ClN4O/c17-14-2-1-3-15(12-14)20-8-10-21(11-9-20)16(22)4-6-19-7-5-18-13-19/h1-3,5,7,12-13H,4,6,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.849 kcal/mol

Physical Properties
Molecular Weight: 318.808 g/mol	logS: -2.43649	SlogP: 2.5418	Reactive groups: 0

Topological Properties
Globularity: 0.0650047	Sterimol/B1: 2.4328	Sterimol/B2: 3.50512	Sterimol/B3: 4.45683
Sterimol/B4: 6.32318	Sterimol/L: 17.3623

Surface and Volume Properties
Accessible surface: 567.408	Positive charged surface: 372.402	Negative charged surface: 195.006	Volume: 301.625
Hydrophobic surface: 486.113	Hydrophilic surface: 81.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.