MMsINC Database Search


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MMsINC code: MMs03366667

Type: Neutral
Formula: C₁₉H₂₄N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CC(=O)Nc1ccc(cc1)CCCC)C

InChI:

InChI=1/C19H23N5O3/c1-4-5-6-13-7-9-14(10-8-13)21-15(25)11-24-12-20-17-16(24)18(26)23(3)19(27)22(17)2/h7-10,12H,4-6,11H2,1-3H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2649 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -4.67995	SlogP: 2.19167	Reactive groups: 0

Topological Properties
Globularity: 0.0689069	Sterimol/B1: 3.66268	Sterimol/B2: 3.81703	Sterimol/B3: 4.88858
Sterimol/B4: 5.83817	Sterimol/L: 20.159

Surface and Volume Properties
Accessible surface: 664.827	Positive charged surface: 511.697	Negative charged surface: 153.13	Volume: 355
Hydrophobic surface: 482.065	Hydrophilic surface: 182.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.