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MMsINC code: MMs02615150

Type: Neutral
Formula: C₁₈H₂₇N₃O

SMILES:

O=C(N(C1CC1)C1CCN(CC1)Cc1ccccc1)NCC

InChI:

InChI=1/C18H27N3O/c1-2-19-18(22)21(16-8-9-16)17-10-12-20(13-11-17)14-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.146 kcal/mol

Physical Properties
Molecular Weight: 301.434 g/mol	logS: -2.5961	SlogP: 3.1113	Reactive groups: 0

Topological Properties
Globularity: 0.117894	Sterimol/B1: 2.55544	Sterimol/B2: 4.17027	Sterimol/B3: 4.33583
Sterimol/B4: 8.1186	Sterimol/L: 15.3808

Surface and Volume Properties
Accessible surface: 589.531	Positive charged surface: 423.115	Negative charged surface: 166.416	Volume: 319.5
Hydrophobic surface: 499.281	Hydrophilic surface: 90.25

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02615151
PEAKDALE-ZINC01741592