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MMsINC code: MMs00386204

Type: Neutral
Formula: C₂₃H₃₀N₄O₂

SMILES:

O=C(NC1CCN(CC1)CC(=O)Nc1ccc(N(C)C)cc1)c1ccccc1C

InChI:

InChI=1/C23H30N4O2/c1-17-6-4-5-7-21(17)23(29)25-19-12-14-27(15-13-19)16-22(28)24-18-8-10-20(11-9-18)26(2)3/h4-11,19H,12-16H2,1-3H3,(H,24,28)(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.228 kcal/mol

Physical Properties
Molecular Weight: 394.519 g/mol	logS: -4.37904	SlogP: 2.89392	Reactive groups: 0

Topological Properties
Globularity: 0.051734	Sterimol/B1: 1.99608	Sterimol/B2: 4.39201	Sterimol/B3: 5.72468
Sterimol/B4: 6.59026	Sterimol/L: 21.7276

Surface and Volume Properties
Accessible surface: 719.788	Positive charged surface: 534.621	Negative charged surface: 185.167	Volume: 401.625
Hydrophobic surface: 659.628	Hydrophilic surface: 60.16

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00386205
ASINEX-ZINC04858561