MMsINC Database Search


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MMsINC code: MMs02816281

Type: Neutral
Formula: C₂₅H₂₉N₃O₂

SMILES:

O(C)c1cc(c2[nH]c3c(c2c1)c(c1c(ccnc1)c3C)C)CCC(=O)N(CC)CC

InChI:

InChI=1/C25H29N3O2/c1-6-28(7-2)22(29)9-8-17-12-18(30-5)13-20-23-15(3)21-14-26-11-10-19(21)16(4)24(23)27-25(17)20/h10-14,27H,6-9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3024 kcal/mol

Physical Properties
Molecular Weight: 403.526 g/mol	logS: -5.46392	SlogP: 5.29571	Reactive groups: 0

Topological Properties
Globularity: 0.0660782	Sterimol/B1: 2.54788	Sterimol/B2: 3.95208	Sterimol/B3: 5.60863
Sterimol/B4: 9.83653	Sterimol/L: 18.1068

Surface and Volume Properties
Accessible surface: 691.936	Positive charged surface: 472.588	Negative charged surface: 196.562	Volume: 410
Hydrophobic surface: 592.226	Hydrophilic surface: 99.71

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

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Ions/Tautomers related molecules: no related molecules available.