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MMsINC code: MMs01058938

Type: Ionized
Formula: C₂₅H₂₆N₅O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1ccc(-n2c3ncccc3nc2-c2ccccc2)cc1

InChI:

InChI=1/C25H25N5O/c1-2-28-15-17-29(18-16-28)25(31)20-10-12-21(13-11-20)30-23(19-7-4-3-5-8-19)27-22-9-6-14-26-24(22)30/h3-14H,2,15-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.588 kcal/mol

Physical Properties
Molecular Weight: 412.517 g/mol	logS: -6.57672	SlogP: 2.4481	Reactive groups: 0

Topological Properties
Globularity: 0.0930506	Sterimol/B1: 2.20527	Sterimol/B2: 5.85075	Sterimol/B3: 6.10466
Sterimol/B4: 6.96035	Sterimol/L: 17.7654

Surface and Volume Properties
Accessible surface: 704.941	Positive charged surface: 487.057	Negative charged surface: 217.884	Volume: 416.5
Hydrophobic surface: 598.313	Hydrophilic surface: 106.628

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:

MMs01058937
CHEMDIV-ZINC06900748