MMsINC Database Search


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MMsINC code: MMs03074313

Type: Neutral
Formula: C₂₈H₄₀N₂

SMILES:

n1(cc(c2c1cccc2)CCC(Nc1c(cc(cc1C(C)C)C(C)C)C(C)C)C)C

InChI:

InChI=1/C28H40N2/c1-18(2)23-15-25(19(3)4)28(26(16-23)20(5)6)29-21(7)13-14-22-17-30(8)27-12-10-9-11-24(22)27/h9-12,15-21,29H,13-14H2,1-8H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.398 kcal/mol

Physical Properties
Molecular Weight: 404.642 g/mol	logS: -7.60978	SlogP: 8.34087	Reactive groups: 0

Topological Properties
Globularity: 0.118763	Sterimol/B1: 3.17555	Sterimol/B2: 3.56562	Sterimol/B3: 5.93836
Sterimol/B4: 7.89427	Sterimol/L: 18.2273

Surface and Volume Properties
Accessible surface: 740.59	Positive charged surface: 510.62	Negative charged surface: 224.853	Volume: 457
Hydrophobic surface: 595.948	Hydrophilic surface: 144.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.