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MMsINC code: MMs00994340

Type: Ionized
Formula: C₁₈H₂₆N₅O+

SMILES:

O=C1CN(CC[NH+](CC)CC)C(N)=C1c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C18H25N5O/c1-4-22(5-2)8-9-23-11-15(24)16(17(23)19)18-20-13-7-6-12(3)10-14(13)21-18/h6-7,10H,4-5,8-9,11,19H2,1-3H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.128 kcal/mol

Physical Properties
Molecular Weight: 328.44 g/mol	logS: -3.31816	SlogP: 0.30802	Reactive groups: 1

Topological Properties
Globularity: 0.0447474	Sterimol/B1: 2.41761	Sterimol/B2: 3.20017	Sterimol/B3: 5.2647
Sterimol/B4: 6.03844	Sterimol/L: 18.8815

Surface and Volume Properties
Accessible surface: 618.653	Positive charged surface: 444.496	Negative charged surface: 174.157	Volume: 337.625
Hydrophobic surface: 437.762	Hydrophilic surface: 180.891

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00994339
CHEMDIV-ZINC05182890