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MMsINC code: MMs03502166

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(C)c1cc2c(cc1OC)CCNC2c1c2c(ncc1)cccc2

InChI:

InChI=1/C20H20N2O2/c1-23-18-11-13-7-9-22-20(16(13)12-19(18)24-2)15-8-10-21-17-6-4-3-5-14(15)17/h3-6,8,10-12,20,22H,7,9H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.355 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.76645	SlogP: 3.58257	Reactive groups: 0

Topological Properties
Globularity: 0.330999	Sterimol/B1: 3.85193	Sterimol/B2: 5.63665	Sterimol/B3: 5.77937
Sterimol/B4: 5.99865	Sterimol/L: 13.6029

Surface and Volume Properties
Accessible surface: 551.509	Positive charged surface: 423.264	Negative charged surface: 126.462	Volume: 314.5
Hydrophobic surface: 494.741	Hydrophilic surface: 56.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03502167
PUBCHEM-ZINC06027230