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MMsINC code: MMs01832974

Type: Ionized
Formula: C₁₈H₂₅N₄O₂+

SMILES:

O(CC)c1cc2c3N=CN(CC[NH+](CC)CC)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C18H24N4O2/c1-4-21(5-2)9-10-22-12-19-16-14-11-13(24-6-3)7-8-15(14)20-17(16)18(22)23/h7-8,11-12,20H,4-6,9-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1243 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -3.33007	SlogP: 1.6069	Reactive groups: 0

Topological Properties
Globularity: 0.0277578	Sterimol/B1: 2.0465	Sterimol/B2: 2.84047	Sterimol/B3: 4.01277
Sterimol/B4: 7.02517	Sterimol/L: 20.0717

Surface and Volume Properties
Accessible surface: 628.296	Positive charged surface: 449.589	Negative charged surface: 172.964	Volume: 333.125
Hydrophobic surface: 445.162	Hydrophilic surface: 183.134

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:

MMs01832973
IBS-ZINC02325961