MMsINC Database Search


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MMsINC code: MMs01208621

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O=C(N1CCn2c(ccc2)C1c1ccccc1C)CN(CC)C(=O)NCC

InChI:

InChI=1/C21H28N4O2/c1-4-22-21(27)23(5-2)15-19(26)25-14-13-24-12-8-11-18(24)20(25)17-10-7-6-9-16(17)3/h6-12,20H,4-5,13-15H2,1-3H3,(H,22,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0839 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -2.86805	SlogP: 3.14142	Reactive groups: 0

Topological Properties
Globularity: 0.130372	Sterimol/B1: 2.48651	Sterimol/B2: 5.06093	Sterimol/B3: 5.86338
Sterimol/B4: 6.45479	Sterimol/L: 16.3013

Surface and Volume Properties
Accessible surface: 641.687	Positive charged surface: 436.176	Negative charged surface: 205.511	Volume: 372.75
Hydrophobic surface: 531.874	Hydrophilic surface: 109.813

Pharmacophoric Properties
Hydrogen bond donors: 1	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.