MMsINC Database Search


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MMsINC code: MMs01044347

Type: Ionized
Formula: C₁₈H₂₁N₅O

SMILES:

[O-]C(Cn1nnnc1-c1ccccc1)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C18H20N5O/c1-14(15-8-4-2-5-9-15)19-12-17(24)13-23-18(20-21-22-23)16-10-6-3-7-11-16/h2-11,14,17,19H,12-13H2,1H3/q-1/p+1/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3948 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -3.62177	SlogP: 1.8257	Reactive groups: 0

Topological Properties
Globularity: 0.113101	Sterimol/B1: 2.94256	Sterimol/B2: 3.53005	Sterimol/B3: 4.8136
Sterimol/B4: 7.61432	Sterimol/L: 14.8473

Surface and Volume Properties
Accessible surface: 604.502	Positive charged surface: 324.845	Negative charged surface: 245.4	Volume: 323.875
Hydrophobic surface: 502.772	Hydrophilic surface: 101.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
Chiral centers: 2

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:

MMs01044346
CHEMDIV-ZINC06822679