MMsINC Database Search


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MMsINC code: MMs02270538

Type: Neutral
Formula: C₁₈H₂₅N₃O

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)C)CCCCN(C)C

InChI:

InChI=1/C18H25N3O/c1-19(2)11-6-7-12-21-13-10-15-14-8-4-5-9-16(14)20(3)17(15)18(21)22/h4-5,8-9H,6-7,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.981 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -2.24715	SlogP: 2.87757	Reactive groups: 0

Topological Properties
Globularity: 0.0679561	Sterimol/B1: 1.969	Sterimol/B2: 3.56792	Sterimol/B3: 4.16314
Sterimol/B4: 7.12596	Sterimol/L: 18.112

Surface and Volume Properties
Accessible surface: 581.329	Positive charged surface: 464.988	Negative charged surface: 110.78	Volume: 318.375
Hydrophobic surface: 547.588	Hydrophilic surface: 33.741

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02270539
NCID-ZINC01623025