MMsINC Database Search


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MMsINC code: MMs01956129

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

Oc1ccccc1-c1nc(N2CCCCC2CC)c2c(n1)cccc2

InChI:

InChI=1/C21H23N3O/c1-2-15-9-7-8-14-24(15)21-16-10-3-5-12-18(16)22-20(23-21)17-11-4-6-13-19(17)25/h3-6,10-13,15,25H,2,7-9,14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.099 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.97993	SlogP: 4.7713	Reactive groups: 0

Topological Properties
Globularity: 0.211229	Sterimol/B1: 2.43371	Sterimol/B2: 4.29171	Sterimol/B3: 7.54107
Sterimol/B4: 8.37422	Sterimol/L: 14.0434

Surface and Volume Properties
Accessible surface: 579.894	Positive charged surface: 381.307	Negative charged surface: 191.438	Volume: 336.75
Hydrophobic surface: 499.786	Hydrophilic surface: 80.108

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

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: no related molecules available.