MMsINC Database Search


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MMsINC code: MMs02352771

Type: Neutral
Formula: C₂₁H₂₅N₃

SMILES:

n1c2c(cccc2)c(NCc2ccc(N(CC)CC)cc2)cc1C

InChI:

InChI=1/C21H25N3/c1-4-24(5-2)18-12-10-17(11-13-18)15-22-21-14-16(3)23-20-9-7-6-8-19(20)21/h6-14H,4-5,15H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.597 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -4.433	SlogP: 5.26792	Reactive groups: 0

Topological Properties
Globularity: 0.0660113	Sterimol/B1: 2.43439	Sterimol/B2: 3.79605	Sterimol/B3: 5.19497
Sterimol/B4: 7.02432	Sterimol/L: 16.8094

Surface and Volume Properties
Accessible surface: 620.944	Positive charged surface: 405.455	Negative charged surface: 209.998	Volume: 345.125
Hydrophobic surface: 536.976	Hydrophilic surface: 83.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.