MMsINC Database Search


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MMsINC code: MMs00531401

Type: Ionized
Formula: C₁₅H₂₁N₄O₂+

SMILES:

O(CC[NH+]1CCn2c(nc3cc(NC(=O)C)ccc23)C1)C

InChI:

InChI=1/C15H20N4O2/c1-11(20)16-12-3-4-14-13(9-12)17-15-10-18(7-8-21-2)5-6-19(14)15/h3-4,9H,5-8,10H2,1-2H3,(H,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7417 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -1.8784	SlogP: 0.5724	Reactive groups: 0

Topological Properties
Globularity: 0.0586647	Sterimol/B1: 3.30731	Sterimol/B2: 3.7303	Sterimol/B3: 4.18632
Sterimol/B4: 5.61885	Sterimol/L: 17.0077

Surface and Volume Properties
Accessible surface: 551.338	Positive charged surface: 423.329	Negative charged surface: 128.009	Volume: 286.125
Hydrophobic surface: 446.162	Hydrophilic surface: 105.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00531400
CHEMBLOCK-ZINC02356751