MMsINC Database Search


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MMsINC code: MMs03432332

Type: Neutral
Formula: C₂₁H₂₆N₅O₂+

SMILES:

O=C1N(CC(C)=C)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccc(cc1)CC)C

InChI:

InChI=1/C21H25N5O2/c1-5-15-7-9-16(10-8-15)24-11-6-12-25-17-18(22-20(24)25)23(4)21(28)26(19(17)27)13-14(2)3/h7-10H,2,5-6,11-13H2,1,3-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6357 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -4.86988	SlogP: 3.26087	Reactive groups: 0

Topological Properties
Globularity: 0.0551878	Sterimol/B1: 3.0212	Sterimol/B2: 3.3358	Sterimol/B3: 3.84479
Sterimol/B4: 8.55282	Sterimol/L: 17.591

Surface and Volume Properties
Accessible surface: 654.125	Positive charged surface: 482.961	Negative charged surface: 171.164	Volume: 372.875
Hydrophobic surface: 508.106	Hydrophilic surface: 146.019

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.