MMsINC Database Search


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MMsINC code: MMs00707921

Type: Ionized
Formula: C₁₈H₃₀N₅O₃+

SMILES:

O1C(C[NH+](CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CCCC)C

InChI:

InChI=1/C18H29N5O3/c1-6-7-8-23-14(11-22-9-12(2)26-13(3)10-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3/p+1/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.53581 kcal/mol

Physical Properties
Molecular Weight: 364.47 g/mol	logS: -2.35731	SlogP: 1.0499	Reactive groups: 0

Topological Properties
Globularity: 0.125139	Sterimol/B1: 2.37355	Sterimol/B2: 3.86785	Sterimol/B3: 4.97214
Sterimol/B4: 10.8977	Sterimol/L: 14.9054

Surface and Volume Properties
Accessible surface: 656.98	Positive charged surface: 532.374	Negative charged surface: 124.606	Volume: 363.25
Hydrophobic surface: 496.142	Hydrophilic surface: 160.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00707920
CHEMBRIDGE-ZINC02350569