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MMsINC code: MMs03900994

Type: Ionized
Formula: C₂₂H₃₀N₅O₂+

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)C[NH+]2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C22H29N5O2/c1-29-20-7-5-19(6-8-20)25-14-16-27(17-15-25)22(28)18-24-10-12-26(13-11-24)21-4-2-3-9-23-21/h2-9H,10-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.894 kcal/mol

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -2.3753	SlogP: 0.1439	Reactive groups: 0

Topological Properties
Globularity: 0.0284283	Sterimol/B1: 3.38012	Sterimol/B2: 3.66525	Sterimol/B3: 3.87853
Sterimol/B4: 4.11047	Sterimol/L: 24.6807

Surface and Volume Properties
Accessible surface: 710.396	Positive charged surface: 570.667	Negative charged surface: 139.73	Volume: 403.5
Hydrophobic surface: 622.423	Hydrophilic surface: 87.973

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03900993
PUBCHEM-ZINC06911278