MMsINC Database Search


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MMsINC code: MMs01948563

Type: Neutral
Formula: C₁₈H₂₁ClN₄O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2n[nH]c3c2CCCC3)ccc1

InChI:

InChI=1/C18H21ClN4O/c19-13-4-3-5-14(12-13)22-8-10-23(11-9-22)18(24)17-15-6-1-2-7-16(15)20-21-17/h3-5,12H,1-2,6-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.512 kcal/mol

Physical Properties
Molecular Weight: 344.846 g/mol	logS: -3.70767	SlogP: 2.90424	Reactive groups: 0

Topological Properties
Globularity: 0.0508631	Sterimol/B1: 3.17206	Sterimol/B2: 4.04017	Sterimol/B3: 4.21252
Sterimol/B4: 5.80063	Sterimol/L: 17.4575

Surface and Volume Properties
Accessible surface: 583.081	Positive charged surface: 396.388	Negative charged surface: 186.694	Volume: 318.5
Hydrophobic surface: 486.254	Hydrophilic surface: 96.827

Pharmacophoric Properties
Hydrogen bond donors: 2	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.