MMsINC Database Search


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MMsINC code: MMs03211823

Type: Neutral
Formula: C₂₁H₃₀N₂

SMILES:

N(C(CC)C)c1ccc(cc1)Cc1ccc(NC(CC)C)cc1

InChI:

InChI=1/C21H30N2/c1-5-16(3)22-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)23-17(4)6-2/h7-14,16-17,22-23H,5-6,15H2,1-4H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7776 kcal/mol

Physical Properties
Molecular Weight: 310.485 g/mol	logS: -4.80656	SlogP: 5.69817	Reactive groups: 0

Topological Properties
Globularity: 0.0684369	Sterimol/B1: 2.4123	Sterimol/B2: 3.95061	Sterimol/B3: 4.42692
Sterimol/B4: 8.22966	Sterimol/L: 17.0453

Surface and Volume Properties
Accessible surface: 640.945	Positive charged surface: 442.304	Negative charged surface: 198.641	Volume: 349.25
Hydrophobic surface: 535.005	Hydrophilic surface: 105.94

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.