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MMsINC code: MMs01141712

Type: Neutral
Formula: C₂₁H₃₀N₄O₂

SMILES:

O=C(N(Cc1ccccc1)Cc1n(ccc1)C)CN(C(C)C)C(=O)NCC

InChI:

InChI=1/C21H30N4O2/c1-5-22-21(27)25(17(2)3)16-20(26)24(14-18-10-7-6-8-11-18)15-19-12-9-13-23(19)4/h6-13,17H,5,14-16H2,1-4H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8398 kcal/mol

Physical Properties
Molecular Weight: 370.497 g/mol	logS: -2.5725	SlogP: 3.8858	Reactive groups: 0

Topological Properties
Globularity: 0.167263	Sterimol/B1: 2.28611	Sterimol/B2: 5.6473	Sterimol/B3: 5.94529
Sterimol/B4: 7.27709	Sterimol/L: 15.6161

Surface and Volume Properties
Accessible surface: 625.651	Positive charged surface: 408.633	Negative charged surface: 217.018	Volume: 385.375
Hydrophobic surface: 495.451	Hydrophilic surface: 130.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.