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MMsINC code: MMs03868242

Type: Neutral
Formula: C₂₁H₂₅N₄O₂+

SMILES:

OC(C)c1[n+](c2c([nH]1)cccc2)CC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C21H24N4O2/c1-16(26)21-22-18-9-5-6-10-19(18)25(21)15-20(27)24-13-11-23(12-14-24)17-7-3-2-4-8-17/h2-10,16,26H,11-15H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.795 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -3.54142	SlogP: 2.2194	Reactive groups: 0

Topological Properties
Globularity: 0.0751915	Sterimol/B1: 2.56248	Sterimol/B2: 2.70793	Sterimol/B3: 4.99311
Sterimol/B4: 9.07603	Sterimol/L: 17.4431

Surface and Volume Properties
Accessible surface: 637.07	Positive charged surface: 422.328	Negative charged surface: 214.742	Volume: 359.125
Hydrophobic surface: 503.879	Hydrophilic surface: 133.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.