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MMsINC code: MMs00993253

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCCN1CCCC1

InChI:

InChI=1/C18H22N4O/c1-13-5-6-15-14(11-13)16-17(20-15)18(23)22(12-19-16)10-4-9-21-7-2-3-8-21/h5-6,11-12,20H,2-4,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6354 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.55052	SlogP: 3.07782	Reactive groups: 0

Topological Properties
Globularity: 0.0506179	Sterimol/B1: 2.47826	Sterimol/B2: 3.53046	Sterimol/B3: 5.02893
Sterimol/B4: 5.12724	Sterimol/L: 18.8422

Surface and Volume Properties
Accessible surface: 587.075	Positive charged surface: 420.157	Negative charged surface: 161.29	Volume: 310
Hydrophobic surface: 484.696	Hydrophilic surface: 102.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00993254
CHEMDIV-ZINC05152205