MMsINC Database Search


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MMsINC code: MMs01215396

Type: Neutral
Formula: C₂₆H₃₀N₄O

SMILES:

O=C(N1CCN(CC1)c1nc(nc(C)c1Cc1cc(ccc1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C26H30N4O/c1-18-8-10-23(11-9-18)26(31)30-14-12-29(13-15-30)25-24(20(3)27-21(4)28-25)17-22-7-5-6-19(2)16-22/h5-11,16H,12-15,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.215 kcal/mol

Physical Properties
Molecular Weight: 414.553 g/mol	logS: -5.56618	SlogP: 4.26345	Reactive groups: 0

Topological Properties
Globularity: 0.114119	Sterimol/B1: 2.77097	Sterimol/B2: 5.90343	Sterimol/B3: 6.21141
Sterimol/B4: 6.80619	Sterimol/L: 18.3197

Surface and Volume Properties
Accessible surface: 702.591	Positive charged surface: 457.076	Negative charged surface: 245.516	Volume: 424
Hydrophobic surface: 636.591	Hydrophilic surface: 66

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.