MMsINC Database Search


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MMsINC code: MMs01058221

Type: Neutral
Formula: C₂₁H₂₅ClN₆

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3n4CCCCCc4nc23)c(cc1)C

InChI:

InChI=1/C21H25ClN6/c1-15-6-7-16(22)13-17(15)26-9-11-27(12-10-26)20-19-21(24-14-23-20)28-8-4-2-3-5-18(28)25-19/h6-7,13-14H,2-5,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.493 kcal/mol

Physical Properties
Molecular Weight: 396.926 g/mol	logS: -4.99097	SlogP: 4.10749	Reactive groups: 0

Topological Properties
Globularity: 0.0619009	Sterimol/B1: 2.35707	Sterimol/B2: 5.16452	Sterimol/B3: 5.99539
Sterimol/B4: 6.47978	Sterimol/L: 18.0977

Surface and Volume Properties
Accessible surface: 651.964	Positive charged surface: 467.365	Negative charged surface: 184.6	Volume: 375.5
Hydrophobic surface: 566.133	Hydrophilic surface: 85.831

Pharmacophoric Properties
Hydrogen bond donors: 0	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.