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MMsINC code: MMs01904164

Type: Neutral
Formula: C₂₀H₂₈N₄O

SMILES:

O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)CN1CCN(CC1)CC

InChI:

InChI=1/C20H28N4O/c1-3-22-8-10-23(11-9-22)14-20(25)24-7-6-19-17(13-24)16-12-15(2)4-5-18(16)21-19/h4-5,12,21H,3,6-11,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.763 kcal/mol

Physical Properties
Molecular Weight: 340.471 g/mol	logS: -2.79746	SlogP: 2.26489	Reactive groups: 0

Topological Properties
Globularity: 0.0356601	Sterimol/B1: 3.33392	Sterimol/B2: 3.46694	Sterimol/B3: 3.96733
Sterimol/B4: 6.87124	Sterimol/L: 19.2094

Surface and Volume Properties
Accessible surface: 624.433	Positive charged surface: 481.113	Negative charged surface: 137.892	Volume: 349.75
Hydrophobic surface: 540.1	Hydrophilic surface: 84.333

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01904165
IBS-ZINC04871593