MMsINC Database Search


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MMsINC code: MMs00315482

Type: Ionized
Formula: C₁₄H₂₃N₄O₃+

SMILES:

OC(CNc1cc(N2CC[NH+](CC2)C)ccc1[N+](=O)[O-])C

InChI:

InChI=1/C14H22N4O3/c1-11(19)10-15-13-9-12(3-4-14(13)18(20)21)17-7-5-16(2)6-8-17/h3-4,9,11,15,19H,5-8,10H2,1-2H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.475 kcal/mol

Physical Properties
Molecular Weight: 295.363 g/mol	logS: -2.04599	SlogP: -0.2778	Reactive groups: 0

Topological Properties
Globularity: 0.0626093	Sterimol/B1: 1.969	Sterimol/B2: 3.18843	Sterimol/B3: 3.76654
Sterimol/B4: 9.37957	Sterimol/L: 14.3749

Surface and Volume Properties
Accessible surface: 552.689	Positive charged surface: 404.722	Negative charged surface: 147.968	Volume: 289.75
Hydrophobic surface: 359.401	Hydrophilic surface: 193.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00315481
ASINEX-ZINC04179201