MMsINC Database Search


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MMsINC code: MMs02825793

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

OC1c2c(nc3c(cccc3)c2NCc2ccccc2)CCC1

InChI:

InChI=1/C20H20N2O/c23-18-12-6-11-17-19(18)20(15-9-4-5-10-16(15)22-17)21-13-14-7-2-1-3-8-14/h1-5,7-10,18,23H,6,11-13H2,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.816 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.04913	SlogP: 4.57847	Reactive groups: 0

Topological Properties
Globularity: 0.0485714	Sterimol/B1: 3.01758	Sterimol/B2: 3.3312	Sterimol/B3: 4.99508
Sterimol/B4: 7.28141	Sterimol/L: 14.3087

Surface and Volume Properties
Accessible surface: 546.53	Positive charged surface: 340.139	Negative charged surface: 202.2	Volume: 308.25
Hydrophobic surface: 473.704	Hydrophilic surface: 72.826

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