MMsINC Database Search


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MMsINC code: MMs03493941

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)CCN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H23N3O/c1-22-17-7-5-16(6-8-17)9-11-20-12-14-21(15-13-20)18-4-2-3-10-19-18/h2-8,10H,9,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.487 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -2.29189	SlogP: 2.45487	Reactive groups: 0

Topological Properties
Globularity: 0.0303062	Sterimol/B1: 2.85547	Sterimol/B2: 3.03858	Sterimol/B3: 3.93657
Sterimol/B4: 4.61249	Sterimol/L: 20.1835

Surface and Volume Properties
Accessible surface: 586.091	Positive charged surface: 447.739	Negative charged surface: 138.352	Volume: 309.5
Hydrophobic surface: 551.648	Hydrophilic surface: 34.443

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03493942
PUBCHEM-ZINC06018228