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MMsINC code: MMs02893900

Type: Ionized
Formula: C₂₁H₃₄N₄O+2

SMILES:

O(C)c1ccc(cc1)CN(CC[NH+](CCCCC[NH3+])C)c1ncccc1

InChI:

InChI=1/C21H32N4O/c1-24(15-7-3-5-13-22)16-17-25(21-8-4-6-14-23-21)18-19-9-11-20(26-2)12-10-19/h4,6,8-12,14H,3,5,7,13,15-18,22H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6599 kcal/mol

Physical Properties
Molecular Weight: 358.53 g/mol	logS: -2.32947	SlogP: 1.2901	Reactive groups: 0

Topological Properties
Globularity: 0.0413895	Sterimol/B1: 3.17764	Sterimol/B2: 3.29545	Sterimol/B3: 3.86487
Sterimol/B4: 9.73635	Sterimol/L: 21.3075

Surface and Volume Properties
Accessible surface: 723.003	Positive charged surface: 595.905	Negative charged surface: 127.098	Volume: 399.875
Hydrophobic surface: 585.29	Hydrophilic surface: 137.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs02893899
PUBCHEM-ZINC02528472